Information card for entry 4023953

Structure parameters

• Chemical name: 1-Benzoyl-2(S)-iso-propyl-5-bromo-2,3-dihydro-4(H)-pyrimidin-4-one
• Formula: C14 H15 Br N2 O2
• Calculated formula: C14 H15 Br N2 O2
• SMILES: CC(C)[C@@H]1N(C=C(C(=O)N1)Br)C(=O)c1ccccc1
• Title of publication: Synthesis of 2-Substituted-5-halo-2,3-dihydro-4(H)-pyrimidin-4-ones and Their Derivatization Utilizing the Sonogashira Coupling Reaction in the Enantioselective Synthesis of α-Substituted β-Amino Acids
• Authors of publication: Blanca R. Díaz-Sánchez; Martín A. Iglesias-Arteaga; Roberto Melgar-Fernández; Eusebio Juaristi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4822 - 4825
• a: 14.4454 ± 0.0004 Å
• b: 7.211 ± 0.0002 Å
• c: 14.2431 ± 0.0005 Å
• α: 90°
• β: 105.992 ± 0.001°
• γ: 90°
• Cell volume: 1426.23 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No